2-(3-hydroxypiperidin-1-yl)-1-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 545123
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CN2CC(O)CCC2)CC1)c1c(C)cccc1
• Canonical SMILES: OC1CCCN(C1)CC(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1C
• InChI: InChI=1S/C22H30N4O2/c1-16-5-2-3-7-19(16)20-13-23-24-22(20)17-8-11-26(12-9-17)21(28)15-25-10-4-6-18(27)14-25/h2-3,5,7,13,17-18,27H,4,6,8-12,14-15H2,1H3,(H,23,24)
• InChIKey: MVLWDNJNNVVXLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxypiperidin-1-yl)-1-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(3-hydroxypiperidin-1-yl)-1-{4-[4-(2-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}ethanone
• Synonyms: 1-(2-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.239872
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.34486783
• LogD (pH = 7.4): 1.2989626
• Log P: 1.6620922
• Molar Refractivity: 111.7967 cm^3
• Polarizability: 43.850094 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.76
• LOG S: -4.35
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 4